6-(cyanomethyl)-4-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid

C11H15FN2O4 — CID 23498056

IUPAC6-(cyanomethyl)-4-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid
SMILESCC1(C)OC2C(O1)C(CC#N)N(C(=O)O)C2CF
InChIInChI=1S/C11H15FN2O4/c1-11(2)17-8-6(3-4-13)14(10(15)16)7(5-12)9(8)18-11/h6-9H,3,5H2,1-2H3,(H,15,16)
InChIKeyBQNYUKMYUTYXJO-UHFFFAOYSA-N
MW258.25 g/mol
LogP1.12
Rot. Bonds2

About 6-(cyanomethyl)-4-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid

6-(cyanomethyl)-4-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid (PubChem CID 23498056) has the molecular formula C11H15FN2O4 and a molecular weight of 258.25 g/mol. Its IUPAC name is 6-(cyanomethyl)-4-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name6-(cyanomethyl)-4-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid
PubChem CID23498056
Molecular FormulaC11H15FN2O4
Molecular Weight258.25 g/mol
Exact Mass258.10
IUPAC Name6-(cyanomethyl)-4-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid
SMILESCC1(C)OC2C(O1)C(CC#N)N(C(=O)O)C2CF
InChIInChI=1S/C11H15FN2O4/c1-11(2)17-8-6(3-4-13)14(10(15)16)7(5-12)9(8)18-11/h6-9H,3,5H2,1-2H3,(H,15,16)
InChIKeyBQNYUKMYUTYXJO-UHFFFAOYSA-N
XLogP1.12
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(cyanomethyl)-4-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid?
The IUPAC name of 6-(cyanomethyl)-4-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid (CID 23498056) is 6-(cyanomethyl)-4-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid.
What is the SMILES notation for 6-(cyanomethyl)-4-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid?
The canonical SMILES for 6-(cyanomethyl)-4-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid is CC1(C)OC2C(O1)C(CC#N)N(C(=O)O)C2CF.
What is the InChIKey of 6-(cyanomethyl)-4-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid?
The InChIKey is BQNYUKMYUTYXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O4/c1-11(2)17-8-6(3-4-13)14(10(15)16)7(5-12)9(8)18-11/h6-9H,3,5H2,1-2H3,(H,15,16).
What are the key properties of 6-(cyanomethyl)-4-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid?
6-(cyanomethyl)-4-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid has a molecular weight of 258.25 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyanomethyl)-4-(fluoromethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 23498056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).